Structure Data of Free Polyatomic Molecules
598
C4H10O3
MW, ab initio
calculations
Atom a)
H(m)
H(b)
H(f)
O(w)
3-Hydroxytetrahydrofuran – water (1/1)
C1
Tetrahydro-3-furanol – water (1/1)
(large-amplitude motion)
(weakly bound complex)
|as| [Å]
0.997
1.529
3.0911
2.342
|bs| [Å]
1.175
0.990
0.562
0.430
|cs| [Å]
0.264
0.248
0.408
0.233
The spectra are assigned to the network structure of the
complex, with intermolecular hydrogen bonds from the
hydroxyl group to the water oxygen atom and from water
to the furanose-ring oxygen. Ab initio calculations at the
MP2/6-31G** level indicate that this is the lowest energy
structure of the complex, and it is based on the lowest-energy
ring puckering conformation of 3-hydroxytetrahydrofuran
monomer, C4-endo.
a
) For the identification of atoms, see figure.
Lavrich, R.J., Torok, C.R., Tubergen, M.J.: J. Phys. Chem. A 105 (2001) 8317.
Landolt-Börnstein
New Series II/28C
OH
. HO
2
O